Calculating electron paramagnetic resonance g-matrices for triplet state molecules from multireference spin-orbit configuration interaction wave functions

2009 ◽  
Vol 130 (15) ◽  
pp. 154106 ◽  
Author(s):  
Jörg Tatchen ◽  
Martin Kleinschmidt ◽  
Christel M. Marian
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Triplet State ◽  
Configuration Interaction ◽  
Wave Functions ◽  
Spin Orbit ◽  
Paramagnetic Resonance ◽  
G Matrices ◽  
Electron Paramagnetic

INVESTIGATIONS OF ELECTRON-PARAMAGNETIC-RESONANCE PARAMETERS OF OCTAHEDRAL (CrO6)9- and (MnO6)8- CLUSTER IN MgTiO3:Cr3+, SrTiO3:Cr3+ AND SrTiO3:Mn4+ CRYSTALS

2011 ◽  
Vol 25 (21) ◽  
pp. 1779-1785
Author(s):  
MINJIE WANG ◽  
LIANXUAN ZHU ◽  
JIANLIANG DANG
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Crystal Field ◽  
Valence State ◽  
Spin Orbit ◽  
Contribution Rate ◽  
Paramagnetic Resonance ◽  
Epr Parameters ◽  
Experimental Values ◽  
Electron Paramagnetic ◽  
G Factors

The complete high-order perturbation formulas are established by both crystal-field (CF) and charge-transfer (CT) mechanisms. The EPR g factors of MgTiO 3: Cr 3+, SrTiO 3: Cr 3+ and SrTiO 3: Mn 4+ crystals are calculated from the formulas. The calculations of the EPR g factors are in agreement with the experimental values. The contribution rate of the CT mechanism (|ΔgT/ΔgF|) to EPR parameters, increases with the growth of the valence state for the 3dn ions in the crystals. For the higher valence state 3d3 ion Mn 4+ in crystals, the explanation of the EPR parameters reasonably involves both CF and CT mechanisms. The g values are also given from one-spin-orbit-parameter model and crystal-field (CF) mechanism for comparison.

Transient electron paramagnetic resonance of the triplet state of P700 in photosystem I: Evidence for triplet delocalization at room temperature

Biochemistry ◽  
1993 ◽  
Vol 32 (18) ◽  
pp. 4842-4847 ◽  
Author(s):  
Ina Sieckmann ◽  
Klaus Brettel ◽  
Christian Bock ◽  
Arthur van der Est ◽  
Dietmar Stehlik
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Triplet State ◽  
Photosystem I ◽  
Room Temperature ◽  
Paramagnetic Resonance ◽  
Electron Paramagnetic

On The EPR Parameters of Divalent Cobalt in ZnX (X = S, Se, Te) And CdTe

2004 ◽  
Vol 59 (12) ◽  
pp. 938-942 ◽  
Author(s):  
Shao-Yi Wu ◽  
Hui-Ning Dong
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Charge Transfer ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Paramagnetic Resonance ◽  
A Value ◽  
Epr Parameters ◽  
Divalent Cobalt ◽  
Structure Constants ◽  
Electron Paramagnetic

The electron paramagnetic resonance (EPR) parameters g and the hyperfine structure constants A of Co2+ in ZnX (X = S, Se, Te) and CdTe are studied, using the perturbation formulas of the EPR parameters for a 3d7 ion in tetrahedra based on two mechanism models. In these formulas, both the contributions from the conventional crystal-field (CF) mechanism and those from the charge-transfer (CT) mechanism are taken into account. According to the investigations, the sign of the g-shift ΔgCT from the CT mechanism is the same as ΔgCF from the CF mechanism, whereas the contributions to the A value from the CF and CT mechanisms have opposite signs. Particularly, the contributions to the EPR parameters from the CT mechanism increase rapidly with increase of the spin-orbit coupling coefficient of the ligand and the covalency effect of the systems, i. e. S2− < Se2− < Te2−.

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